4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid

C14H11N7O6S2 — CID 167248209

IUPAC4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid
SMILESCS(=O)(=O)c1nccc(-c2nc(C(=O)O)nc(-c3ccnc(S(C)(=O)=O)n3)n2)n1
InChIInChI=1S/C14H11N7O6S2/c1-28(24,25)13-15-5-3-7(17-13)9-19-10(21-11(20-9)12(22)23)8-4-6-16-14(18-8)29(2,26)27/h3-6H,1-2H3,(H,22,23)
InChIKeyGOLYRZCTOGBZCK-UHFFFAOYSA-N
MW437.42 g/mol
LogP-0.71
Rot. Bonds5

About 4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid

4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid (PubChem CID 167248209) has the molecular formula C14H11N7O6S2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid.

Molecular Properties

Compound Name4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid
PubChem CID167248209
Molecular FormulaC14H11N7O6S2
Molecular Weight437.42 g/mol
Exact Mass437.02
IUPAC Name4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid
SMILESCS(=O)(=O)c1nccc(-c2nc(C(=O)O)nc(-c3ccnc(S(C)(=O)=O)n3)n2)n1
InChIInChI=1S/C14H11N7O6S2/c1-28(24,25)13-15-5-3-7(17-13)9-19-10(21-11(20-9)12(22)23)8-4-6-16-14(18-8)29(2,26)27/h3-6H,1-2H3,(H,22,23)
InChIKeyGOLYRZCTOGBZCK-UHFFFAOYSA-N
XLogP-0.71
TPSA195.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid
CID 167248210
2-amino-2-(2-methylsulfonylpyrimidin-4-yl)acetic acid
CID 84694364
4-(2-chloro-3-pyridinyl)-2-methylsulfonylpyrimidine
CID 86602591
1-methyl-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-5-amine
CID 69399884
4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyridin-2-one
CID 118447094
4-(1-methylpyrazol-4-yl)-2-methylsulfonylpyrimidine
CID 67397716
4-cyclobutyl-2-methylsulfonylpyrimidine
CID 82394382
4,6-dimethyl-2-(2-methylpyrimidin-4-yl)pyrimidine-5-carboxylic acid
CID 113329643
4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine
CID 101485891
N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine
CID 143454138
2-methylsulfonyl-4-phenoxypyrimidine
CID 15405455
4-phenylpyrimidine-2-sulfonic acid
CID 140969909

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid?
The IUPAC name of 4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid (CID 167248209) is 4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid.
What is the SMILES notation for 4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid?
The canonical SMILES for 4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid is CS(=O)(=O)c1nccc(-c2nc(C(=O)O)nc(-c3ccnc(S(C)(=O)=O)n3)n2)n1.
What is the InChIKey of 4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid?
The InChIKey is GOLYRZCTOGBZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O6S2/c1-28(24,25)13-15-5-3-7(17-13)9-19-10(21-11(20-9)12(22)23)8-4-6-16-14(18-8)29(2,26)27/h3-6H,1-2H3,(H,22,23).
What are the key properties of 4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid?
4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid has a molecular weight of 437.42 g/mol, XLogP of -0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid is sourced from PubChem (CID 167248209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).